6-N-(4-methyl-1,3-benzothiazol-2-yl)-4-N-propan-2-ylpyrimidine-4,5,6-triamine

C15H18N6S — CID 19135651

IUPAC6-N-(4-methyl-1,3-benzothiazol-2-yl)-4-N-propan-2-ylpyrimidine-4,5,6-triamine
SMILESCc1cccc2sc(Nc3ncnc(NC(C)C)c3N)nc12
InChIInChI=1S/C15H18N6S/c1-8(2)19-13-11(16)14(18-7-17-13)21-15-20-12-9(3)5-4-6-10(12)22-15/h4-8H,16H2,1-3H3,(H2,17,18,19,20,21)
InChIKeyYETJZQBXWZWZEN-UHFFFAOYSA-N
MW314.42 g/mol
LogP3.54
Rot. Bonds4

About 6-N-(4-methyl-1,3-benzothiazol-2-yl)-4-N-propan-2-ylpyrimidine-4,5,6-triamine

6-N-(4-methyl-1,3-benzothiazol-2-yl)-4-N-propan-2-ylpyrimidine-4,5,6-triamine (PubChem CID 19135651) has the molecular formula C15H18N6S and a molecular weight of 314.42 g/mol. Its IUPAC name is 6-N-(4-methyl-1,3-benzothiazol-2-yl)-4-N-propan-2-ylpyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name6-N-(4-methyl-1,3-benzothiazol-2-yl)-4-N-propan-2-ylpyrimidine-4,5,6-triamine
PubChem CID19135651
Molecular FormulaC15H18N6S
Molecular Weight314.42 g/mol
Exact Mass314.13
IUPAC Name6-N-(4-methyl-1,3-benzothiazol-2-yl)-4-N-propan-2-ylpyrimidine-4,5,6-triamine
SMILESCc1cccc2sc(Nc3ncnc(NC(C)C)c3N)nc12
InChIInChI=1S/C15H18N6S/c1-8(2)19-13-11(16)14(18-7-17-13)21-15-20-12-9(3)5-4-6-10(12)22-15/h4-8H,16H2,1-3H3,(H2,17,18,19,20,21)
InChIKeyYETJZQBXWZWZEN-UHFFFAOYSA-N
XLogP3.54
TPSA88.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-(2-methylphenyl)pyrimidine-4,5,6-triamine
CID 19147799
4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine
CID 19150023
4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-pyridin-2-ylpyrimidine-4,5,6-triamine
CID 19146973
4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-(2-phenylhydrazinyl)pyrimidine-4,5-diamine
CID 19144343
6-N-(2,4-dimethylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19143328
6-N-(4-ethylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 22544353
4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 19150053
6-cyclohexyloxy-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 19150062
6-N-(4-butylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 22540078
2-[[5-amino-6-[(4-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
CID 19141313
6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19146479
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 19150032

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-methyl-1,3-benzothiazol-2-yl)-4-N-propan-2-ylpyrimidine-4,5,6-triamine?
The IUPAC name of 6-N-(4-methyl-1,3-benzothiazol-2-yl)-4-N-propan-2-ylpyrimidine-4,5,6-triamine (CID 19135651) is 6-N-(4-methyl-1,3-benzothiazol-2-yl)-4-N-propan-2-ylpyrimidine-4,5,6-triamine.
What is the SMILES notation for 6-N-(4-methyl-1,3-benzothiazol-2-yl)-4-N-propan-2-ylpyrimidine-4,5,6-triamine?
The canonical SMILES for 6-N-(4-methyl-1,3-benzothiazol-2-yl)-4-N-propan-2-ylpyrimidine-4,5,6-triamine is Cc1cccc2sc(Nc3ncnc(NC(C)C)c3N)nc12.
What is the InChIKey of 6-N-(4-methyl-1,3-benzothiazol-2-yl)-4-N-propan-2-ylpyrimidine-4,5,6-triamine?
The InChIKey is YETJZQBXWZWZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6S/c1-8(2)19-13-11(16)14(18-7-17-13)21-15-20-12-9(3)5-4-6-10(12)22-15/h4-8H,16H2,1-3H3,(H2,17,18,19,20,21).
What are the key properties of 6-N-(4-methyl-1,3-benzothiazol-2-yl)-4-N-propan-2-ylpyrimidine-4,5,6-triamine?
6-N-(4-methyl-1,3-benzothiazol-2-yl)-4-N-propan-2-ylpyrimidine-4,5,6-triamine has a molecular weight of 314.42 g/mol, XLogP of 3.54, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-methyl-1,3-benzothiazol-2-yl)-4-N-propan-2-ylpyrimidine-4,5,6-triamine is sourced from PubChem (CID 19135651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).